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An unbounded systematic search of conformational space

✍ Scribed by Jonathan M. Goodman; W. Clark Still

Book ID
102879561
Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
790 KB
Volume
12
Category
Article
ISSN
0192-8651

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✦ Synopsis

A new method for searching internal coordinate conformational space systematically via a continuous-process procedure is described. Unlike previous systematic search methods, the new scheme generates torsionally remote conformers early in the search. It is also unbounded in that the extent of the search need not be specified at the outset. The search begins at low resolution (120" in torsion angle space) and then goes to higher and higher resolution as all points in space at a given resolution have been searched. The search may run without end or be terminated when new conformers cease to be found or when all space at some maximum allowable resolution has been explored. Conformational searches on several medium-and large-ring molecules using the new method are described and the results are compared with those from certain previously described search methods. It is found that the new method is significantly more efficient than previous procedures at finding all low energy conformers of organic molecules.

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